biod.pnpi.spb.ru
/
alexxy
/
gromacs.git
/ history
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
first ⋅ prev ⋅
next
Use more const ref in domdec API
[alexxy/gromacs.git]
/
docs
/
2021-02-18
Pascal Merz
Implement velocity terms for virtual sites
tree
|
commitdiff
2021-02-12
Mark Abraham
Merge branch release-2021 into master
tree
|
commitdiff
2021-02-12
Mark Abraham
Improve CUDA codegen flags
tree
|
commitdiff
2021-02-12
Pascal Merz
Move virtual site calculation
tree
|
commitdiff
2021-02-11
Paul Bauer
Prepare changes to docker images for python packages
tree
|
commitdiff
2021-02-10
Berk Hess
Fix gmx_rmpbc_init with InteractionDefinitions
tree
|
commitdiff
2021-02-09
Pascal Merz
Make temperature and pressure coupling enums enum classes
tree
|
commitdiff
2021-02-09
Mark Abraham
Remove tree-reduce algorithm
tree
|
commitdiff
2021-02-09
Paul Bauer
Fix range check bug in gmx covar
tree
|
commitdiff
2021-02-08
Andrey Alekseenko
Disable FPE for SYCL builds
tree
|
commitdiff
2021-02-06
Mark Abraham
Add style code for function static variables
tree
|
commitdiff
2021-02-05
Cathrine Bergh
Updated logos
tree
|
commitdiff
2021-02-05
Mark Abraham
Remove VMX SIMD
tree
|
commitdiff
2021-02-04
Mark Abraham
Define M_PI when it is not defined
tree
|
commitdiff
2021-02-04
Mark Abraham
Remove support for ARMv7 and NEON
tree
|
commitdiff
2021-02-03
Mark Abraham
Remove support for Intel classic compiler
tree
|
commitdiff
2021-02-02
Andrey Alekseenko
Remove deprecated env. vars GMX_OCL_NB_ANA_EWALD etc
tree
|
commitdiff
2021-02-02
Mark Abraham
Remove support for Fujitsu Sparc64 HPC-ACE
tree
|
commitdiff
2021-02-01
Mark Abraham
Remove x86 MIC support
tree
|
commitdiff
2021-02-01
Mark Abraham
Add necessary include
tree
|
commitdiff
2021-01-31
Mark Abraham
Require MPI 2.0
tree
|
commitdiff
2021-01-29
Christian Blau
Update release note on QM/MM deprication
tree
|
commitdiff
2021-01-29
Roland Schulz
Use cxx mpi
tree
|
commitdiff
2021-01-29
Mark Abraham
Merge branch release-2021
tree
|
commitdiff
2021-01-29
Paul Bauer
Prepare for first 2021 patch release
tree
|
commitdiff
2021-01-28
Paul Bauer
GROMACS 2021 release
tree
|
commitdiff
2021-01-28
Andrey Alekseenko
Reintroduce CI job descriptions
tree
|
commitdiff
2021-01-27
Pascal Merz
Remove constant acceleration groups
tree
|
commitdiff
2021-01-27
Christian Blau
Clarify lambda vector usage with figure in manual
tree
|
commitdiff
2021-01-26
Szilárd Páll
Change default Ewald kernel to tabulated on NVIDIA...
tree
|
commitdiff
2021-01-26
Mark Abraham
Fix default for xpm2gmx tick-mark spacings
tree
|
commitdiff
2021-01-26
Pascal Merz
Enable grompp to read virtual_site1
tree
|
commitdiff
2021-01-25
Berk Hess
MTS release note
tree
|
commitdiff
2021-01-21
Mark Abraham
Ensure residue name used by pdb2gmx matches rtp name
tree
|
commitdiff
2021-01-19
Berk Hess
Change default MTS force group selection
tree
|
commitdiff
2021-01-19
Mark Abraham
Deprecate mdrun -deffnm
tree
|
commitdiff
2021-01-11
Mark Abraham
Remove mdrun-only build configuration
tree
|
commitdiff
2021-01-07
Paul Bauer
Add new GROMACS logo
tree
|
commitdiff
2021-01-07
Paul Bauer
Merge branch release-2020 into merge-2020-into-2021
tree
|
commitdiff
2021-01-07
Christian Blau
Prepare for GROMACS 2020.6
tree
|
commitdiff
2021-01-06
Christian Blau
GROMACS version 2020.5
tree
|
commitdiff
2021-01-05
Szilárd Páll
Update src/regressiontests URLs to https
tree
|
commitdiff
2021-01-01
Michael Shirts
Expanded ensemble changes.
tree
|
commitdiff
2020-12-23
Mark Abraham
Deprecate .pdo file reading
tree
|
commitdiff
2020-12-18
Mark Abraham
Merge branch release-2021
tree
|
commitdiff
2020-12-15
Mark Abraham
Update deprecation statuses
tree
|
commitdiff
2020-12-14
Paul Bauer
Fix pull group index handling
tree
|
commitdiff
2020-12-14
Magnus Lundborg
Fix incorrect AWH free-energy output with multiple...
tree
|
commitdiff
2020-12-13
Simon Christ
Correct signs of lj and coulomb forces
tree
|
commitdiff
2020-12-11
Andrey Alekseenko
Update instructions in containers.rst
tree
|
commitdiff
2020-12-10
Berk Hess
A check for perturbed listed pairs beyond rlist
tree
|
commitdiff
2020-12-09
Paul Bauer
Fix indexing bug in electric field module
tree
|
commitdiff
2020-12-09
Andrey Alekseenko
Fix defining of EXCLUSION_FORCES in CUDA/OpenCL kernels
tree
|
commitdiff
2020-12-07
Pascal Merz
Fix Nose-Hoover conserved energy
tree
|
commitdiff
2020-12-02
Pascal Merz
Fix kinetic energy and temperatures reporting
tree
|
commitdiff
2020-11-29
M. Eric Irrgang
Improve accessibility of pytest documentation.
tree
|
commitdiff
2020-11-26
Berk Hess
Fix pull fatal error message
tree
|
commitdiff
2020-11-25
Paul Bauer
Fix error with links in docs
tree
|
commitdiff
2020-11-24
Paul Bauer
Merge branch 'origin/release-2021' into merge-2021...
tree
|
commitdiff
2020-11-24
Paul Bauer
Merge branch 'origin/release-2020' into merge-2020...
tree
|
commitdiff
2020-11-24
Paul Bauer
Fix gmx h2order -d option
tree
|
commitdiff
2020-11-23
Paul Bauer
Fixes for Intel and container build fixes
tree
|
commitdiff
2020-11-18
M. Eric Irrgang
Replace gmxapi `erroroutput` with `stderr` and `stdout`
tree
|
commitdiff
2020-11-13
Gilles Gouaillardet
Detect ARM SVE Vector length if possible
tree
|
commitdiff
2020-11-12
M. Eric Irrgang
Provide common library headers through new CMake target.
tree
|
commitdiff
2020-11-11
Paul Bauer
Fix gmx do_dssp CHARMM support
tree
|
commitdiff
2020-11-10
Berk Hess
Fix dHdl and foreign energy clearing at checkpointing
tree
|
commitdiff
2020-11-10
Pascal Merz
Fix MTTK constant energy bugs
tree
|
commitdiff
2020-11-09
Joe Jordan
Add backend for nblib listed forces API
tree
|
commitdiff
2020-11-09
Paul Bauer
Use images from GitLab docker repository
tree
|
commitdiff
2020-11-09
Berk Hess
Move implementation to cpp file
tree
|
commitdiff
2020-11-05
Paul Bauer
Allow pdb2gmx to handle cyclic molecules
tree
|
commitdiff
2020-11-05
Paul Bauer
Merge branch 'origin/release-2021' into merge-2021...
tree
|
commitdiff
2020-11-05
Berk Hess
Disable MTS with SD integrator
tree
|
commitdiff
2020-11-04
Alan Gray
Allow GPU update without GPU DD
tree
|
commitdiff
2020-11-04
Joe Jordan
NBLIB listed forces API update
tree
|
commitdiff
2020-11-04
M. Eric Irrgang
Establish `api/` as the home for installed headers.
tree
|
commitdiff
2020-10-28
Berk Hess
Correct AWH initial histogram size
tree
|
commitdiff
2020-10-27
M. Eric Irrgang
Update image names in job definitions.
tree
|
commitdiff
2020-10-26
Roland Schulz
Make install-guide MPI consistent
tree
|
commitdiff
2020-10-24
Paul Bauer
Disallow OpenMP on Windows in CI
tree
|
commitdiff
2020-10-23
M. Eric Irrgang
Update Docker image build scripts.
tree
|
commitdiff
2020-10-23
Mark Abraham
Merge branch release-2021
tree
|
commitdiff
2020-10-22
Christian Blau
Change outdated remdine references to gitlab
tree
|
commitdiff
2020-10-22
Paul Bauer
Prepare master for 2022
tree
|
commitdiff
2020-10-21
Berk Hess
Fix pull code bug with DD and atom sets
tree
|
commitdiff
2020-10-21
Christian Blau
Clarify that mdtutorials are not provided by the gromac...
tree
|
commitdiff
2020-10-20
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
tree
|
commitdiff
2020-10-19
Paul Bauer
Add release highlights
tree
|
commitdiff
2020-10-19
Paul Bauer
Revert "Add muparser and CMake handling"
tree
|
commitdiff
2020-10-19
Andrey Alekseenko
Fix random doxygen warnings and typos
tree
|
commitdiff
2020-10-14
Andrey Alekseenko
Add static constexpr members to naming style guide
tree
|
commitdiff
2020-10-13
Paul Bauer
Fix missing copyright and release notes
tree
|
commitdiff
2020-10-09
Berk Hess
Add MTS support for pull and AWH
tree
|
commitdiff
2020-10-09
Christian Blau
Remove dysfunctional QMMM interface pt5
tree
|
commitdiff
2020-10-09
Paul Bauer
Remove under the hood editing of pdb files
tree
|
commitdiff
2020-10-08
M. Eric Irrgang
Clarify the GMX_BUILD_MDRUN_ONLY full testing instructions.
tree
|
commitdiff
2020-10-07
Paul Bauer
Fix download location for regressiontests
tree
|
commitdiff
2020-10-07
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
tree
|
commitdiff
2020-10-06
Paul Bauer
Prepare for GROMACS 2020.5
tree
|
commitdiff
next